On Thursday 09 February 2006 09:58, [EMAIL PROTECTED] wrote: > it definitely is a problem with the file (it's an in-house file - sorry, > cant't send it :-() not sticking to the specs since it is not keeping the > line length of 80 columns right. However, as you said, some of the PDB > files do have these kind of problems and I just wondered whether or not it > would be interesting for you to check for this possibility in the code and > maybe try to catch an exception like this?
If it's due to a bad format, I prefer not to fix it, though, it should throw a better descriptive error message. Will do that. Please report the bad PDB output with the authors of the program that created it, and use a simple python/java/perl script to add spaces at the end of the lines. Egon -- [EMAIL PROTECTED] PhD student on Molecular Representation in Chemometrics Radboud University Nijmegen Blog: http://chem-bla-ics.blogspot.com/ http://www.cac.science.ru.nl/people/egonw/ GPG: 1024D/D6336BA6 ------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Do you grep through log files for problems? Stop! Download the new AJAX search engine that makes searching your log files as easy as surfing the web. DOWNLOAD SPLUNK! http://sel.as-us.falkag.net/sel?cmd=lnk&kid=103432&bid=230486&dat=121642 _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
